4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene

C19H15Br2N — CID 87583009

IUPAC4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene
SMILESC=Cc1ccccc1.N#CC=CC(Br)=C(Br)c1ccccc1
InChIInChI=1S/C11H7Br2N.C8H8/c12-10(7-4-8-14)11(13)9-5-2-1-3-6-9;1-2-8-6-4-3-5-7-8/h1-7H;2-7H,1H2
InChIKeyXHOLZLZGQHOCGT-UHFFFAOYSA-N
MW417.14 g/mol
LogP6.55
Rot. Bonds3

About 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene

4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene (PubChem CID 87583009) has the molecular formula C19H15Br2N and a molecular weight of 417.14 g/mol. Its IUPAC name is 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene.

Molecular Properties

Compound Name4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene
PubChem CID87583009
Molecular FormulaC19H15Br2N
Molecular Weight417.14 g/mol
Exact Mass414.96
IUPAC Name4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene
SMILESC=Cc1ccccc1.N#CC=CC(Br)=C(Br)c1ccccc1
InChIInChI=1S/C11H7Br2N.C8H8/c12-10(7-4-8-14)11(13)9-5-2-1-3-6-9;1-2-8-6-4-3-5-7-8/h1-7H;2-7H,1H2
InChIKeyXHOLZLZGQHOCGT-UHFFFAOYSA-N
XLogP6.55
TPSA23.79 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.14
LogP ≤ 56.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4,5-dibromo-5-phenylpenta-2,4-dienenitrile;furan-2,5-dione;styrene
CID 160825170
prop-2-enenitrile;styrene
CID 69431186
8-cyano-6-methylideneocta-2,4,7-trienoic acid;styrene
CID 121248899
carbonic acid;prop-2-enenitrile;styrene
CID 69021114
benzene;ethene;styrene
CID 159006852
styrene;1,2,2-triphenylethenylbenzene
CID 161183519
4-benzylidenehexa-2,5-dienenitrile
CID 88542343
buta-1,3-diene;bis(prop-2-enenitrile);prop-1-en-2-ylbenzene;styrene
CID 173419899
hydroxylamine;styrene
CID 18314782
ethenol;styrene
CID 66670047
CID 70443008
CID 70443008
CID 57450570
CID 57450570

Frequently Asked Questions

What is the IUPAC name of 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene?
The IUPAC name of 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene (CID 87583009) is 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene.
What is the SMILES notation for 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene?
The canonical SMILES for 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene is C=Cc1ccccc1.N#CC=CC(Br)=C(Br)c1ccccc1.
What is the InChIKey of 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene?
The InChIKey is XHOLZLZGQHOCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7Br2N.C8H8/c12-10(7-4-8-14)11(13)9-5-2-1-3-6-9;1-2-8-6-4-3-5-7-8/h1-7H;2-7H,1H2.
What are the key properties of 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene?
4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene has a molecular weight of 417.14 g/mol, XLogP of 6.55, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dibromo-5-phenylpenta-2,4-dienenitrile;styrene is sourced from PubChem (CID 87583009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).